1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 294051
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: Cn1ccc(n1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1ccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8/h6-7H,1-5H3
• InChIKey: BJMSXWLXFYZHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester

Database IDs

• CAS Number: 847818-74-0
• MDL Number: MFCD05861380
• PubChem SID: 180679582
• PubChem CID: 2760077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8728952
• LogD (pH = 7.4): 2.8729
• Log P: 2.8729
• Molar Refractivity: 64.93 cm^3
• Polarizability: 22.5827 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%